[1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate

C20H13ClN2O4S2 — CID 2176764

IUPAC[1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate
SMILESNC1=NC(=O)/C(=C/c2c(OS(=O)(=O)c3ccc(Cl)cc3)ccc3ccccc23)S1
InChIInChI=1S/C20H13ClN2O4S2/c21-13-6-8-14(9-7-13)29(25,26)27-17-10-5-12-3-1-2-4-15(12)16(17)11-18-19(24)23-20(22)28-18/h1-11H,(H2,22,23,24)/b18-11-
InChIKeyFEHMXDAYPYUNLI-WQRHYEAKSA-N
MW444.92 g/mol
LogP4.19
Rot. Bonds4

About [1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate

[1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate (PubChem CID 2176764) has the molecular formula C20H13ClN2O4S2 and a molecular weight of 444.92 g/mol. Its IUPAC name is [1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate
PubChem CID2176764
Molecular FormulaC20H13ClN2O4S2
Molecular Weight444.92 g/mol
Exact Mass444.00
IUPAC Name[1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate
SMILESNC1=NC(=O)/C(=C/c2c(OS(=O)(=O)c3ccc(Cl)cc3)ccc3ccccc23)S1
InChIInChI=1S/C20H13ClN2O4S2/c21-13-6-8-14(9-7-13)29(25,26)27-17-10-5-12-3-1-2-4-15(12)16(17)11-18-19(24)23-20(22)28-18/h1-11H,(H2,22,23,24)/b18-11-
InChIKeyFEHMXDAYPYUNLI-WQRHYEAKSA-N
XLogP4.19
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
CID 2934822
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 2174580
[3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2252971
[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2885442
[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate
CID 2267715
(5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
CID 30851640
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
CID 3626858
[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate
CID 137137638
[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126091610
2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895675
3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4185441

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate?
The IUPAC name of [1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate (CID 2176764) is [1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate?
The canonical SMILES for [1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate is NC1=NC(=O)/C(=C/c2c(OS(=O)(=O)c3ccc(Cl)cc3)ccc3ccccc23)S1.
What is the InChIKey of [1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate?
The InChIKey is FEHMXDAYPYUNLI-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H13ClN2O4S2/c21-13-6-8-14(9-7-13)29(25,26)27-17-10-5-12-3-1-2-4-15(12)16(17)11-18-19(24)23-20(22)28-18/h1-11H,(H2,22,23,24)/b18-11-.
What are the key properties of [1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate?
[1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate has a molecular weight of 444.92 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2176764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).